MMsINC Database Search


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MMsINC code: MMs01613285

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H23ClN2O4S/c21-18-9-8-17(15-19(18)28(25,26)23-11-13-27-14-12-23)20(24)22-10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5342 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.50148	SlogP: 2.72347	Reactive groups: 0

Topological Properties
Globularity: 0.0402789	Sterimol/B1: 3.36393	Sterimol/B2: 4.12116	Sterimol/B3: 4.89829
Sterimol/B4: 4.93997	Sterimol/L: 21.0565

Surface and Volume Properties
Accessible surface: 677.301	Positive charged surface: 409.415	Negative charged surface: 267.886	Volume: 377.875
Hydrophobic surface: 569.908	Hydrophilic surface: 107.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.